Molecule

ID:55494

General Information
Structure
MolImage
Molecular Formula
C₈H₈Cl₂N₂O
Molecular Mass
219.06792
Exact Mass
218.00136825
Charge
0
InChI
InChI=1S/C8H7ClN2O.ClH/c9-4-1-2-6-5(3-4)7(10)8(12)11-6;/h1-3,7H,10H2,(H,11,12);1H
InChIKey
XDVJJVZTHRQNBG-UHFFFAOYSA-N
Canonic Smiles
O=C1Nc2c(C1N)cc(cc2)Cl.Cl
Isomeric Smiles
C1(=O)Nc2c(C1N)cc(cc2)Cl.Cl
Calculated Properties
JChem
Acid pKa
12.642663
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.024825
LogD (pH = 7.4)
0.5510405
Log P
0.85405463
Molar Refractivity
47.3854
Polarizability
17.88836
Polar Surface Area
55.12
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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